Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:21:02 UTC

Update Date

2022-03-07 02:55:37 UTC

HMDB ID

HMDB0038065

Secondary Accession Numbers

HMDB38065

Metabolite Identification

Common Name

1,28-Octacosanediol diferulate

Description

1,28-Octacosanediol diferulate belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. 1,28-Octacosanediol diferulate has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and oats (Avena sativa). This could make 1,28-octacosanediol diferulate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,28-Octacosanediol diferulate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061310122D          

 56 57  0  0  0  0            999 V2000
   24.2920    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 33 29  2  0  0  0  0
 34 30  2  0  0  0  0
 35 31  2  0  0  0  0
 36 32  2  0  0  0  0
 37 27  1  0  0  0  0
 38 28  1  0  0  0  0
 41 29  1  0  0  0  0
 41 31  1  0  0  0  0
 41 39  2  0  0  0  0
 42 30  1  0  0  0  0
 42 32  1  0  0  0  0
 42 40  2  0  0  0  0
 43 39  1  0  0  0  0
 44 40  1  0  0  0  0
 45 33  1  0  0  0  0
 45 43  2  0  0  0  0
 46 34  1  0  0  0  0
 46 44  2  0  0  0  0
 47 35  1  0  0  0  0
 48 36  1  0  0  0  0
 49 43  1  0  0  0  0
 50 44  1  0  0  0  0
 51 47  2  0  0  0  0
 52 48  2  0  0  0  0
 53  1  1  0  0  0  0
 53 45  1  0  0  0  0
 54  2  1  0  0  0  0
 54 46  1  0  0  0  0
 55 37  1  0  0  0  0
 55 47  1  0  0  0  0
 56 38  1  0  0  0  0
 56 48  1  0  0  0  0
M  END

HMDB0038065
     RDKit          3D
1,28-Octacosanediol diferulate
130131  0  0  0  0  0  0  0  0999 V2000
  -19.7945    1.4147   -2.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5218    2.0186   -2.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3852    1.6949   -1.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3028    0.7438   -0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1123    0.4733   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9474    1.2067   -0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7223    0.8789    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5733    1.2925   -0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2460    1.2053    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3502    1.7405   -0.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7028    0.6099    1.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2592    0.6291    1.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7164   -0.3697    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1127   -1.7691    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6211   -2.8578    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1732   -2.9766   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2290   -3.2200    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9064   -2.3767    2.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4451   -1.0083    1.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2670   -0.5745    1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940   -0.8442   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664   -0.0639   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077    1.3646   -0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886    2.2208   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    2.0767    0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986    0.8314    1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    0.3864    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170    1.4574    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    1.1621   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2788   -0.2613    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7059   -0.4452   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272   -1.8530    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6612   -1.9235    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2342   -1.0908    1.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6961   -0.8238    1.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0447    0.2150    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5144    0.2134   -1.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1900    1.2073   -2.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5359    0.8765   -2.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6200    0.5058   -1.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5721   -1.0822   -1.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6264   -1.3733   -1.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8006   -1.1007   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6440   -1.8058    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8709   -1.0539    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6568   -1.5106    1.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8330   -0.8581    1.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2626    0.2382    1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4362    0.9192    1.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4408    0.7053    2.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5216    0.7042    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8647    1.8083   -0.7028 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3058    0.0389   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0705    2.1336   -1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2414    2.4137   -2.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2278    3.3777   -3.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9694    0.5643   -3.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0242    1.1624   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5643    2.1890   -2.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1875    0.1703   -0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0562   -0.2742    0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7580    0.3100    1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6917    1.8756   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8527    1.6450    1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9737    0.3666    2.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6717   -0.2752    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2947   -0.1508   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7780   -1.8714    1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2590   -1.7906    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1936   -2.7480   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0034   -3.8421    0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8214   -2.2065   -0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0866   -3.9276   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4955   -4.2841    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2022   -3.5269    0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0908   -2.9339    2.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7437   -2.4249    2.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2788   -0.2402    1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1035   -0.7928    3.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3049   -1.0877    1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517    0.4818    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8547   -0.3584   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8521   -1.8494   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036   -0.5947   -0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987   -0.3398   -1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440    1.7526    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604    1.7143   -1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863    3.3178   -0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290    2.0186   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589    2.9382    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0422    2.3197    1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1718   -0.0239    1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177    1.0704    2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2574    0.1755   -0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9822   -0.5312    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914    2.4407    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    1.6106    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150    1.8278    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454    1.2442   -1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310   -0.3047    1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -1.0315   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716   -0.4239   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2818    0.3822    0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9387   -1.9884    1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435   -2.5694   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9493   -1.7545   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9377   -3.0021    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6917   -0.1321    1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0641   -1.6083    2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0962   -0.5112    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2202   -1.8089    0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1105    0.5818    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5110    1.1959    0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3910    0.5721   -1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4582   -0.7297   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1452    2.2476   -1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5139    1.2789   -3.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9230    1.8842   -3.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4558    0.2709   -3.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1811    0.0337   -0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4252   -2.8058    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2633   -2.3423    2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4740   -1.1941    2.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1104    1.0296    3.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3169    1.3433    1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7280   -0.3900    2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2765    2.0659   -1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7718    0.4327   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2145    2.7597   -1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3753    3.8754   -3.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 48 51  1  0
 51 52  1  0
 51 53  2  0
  6 54  1  0
 54 55  2  0
 55 56  1  0
 55  3  1  0
 53 45  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  4 60  1  0
  5 61  1  0
  7 62  1  0
  8 63  1  0
 12 64  1  0
 12 65  1  0
 13 66  1  0
 13 67  1  0
 14 68  1  0
 14 69  1  0
 15 70  1  0
 15 71  1  0
 16 72  1  0
 16 73  1  0
 17 74  1  0
 17 75  1  0
 18 76  1  0
 18 77  1  0
 19 78  1  0
 19 79  1  0
 20 80  1  0
 20 81  1  0
 21 82  1  0
 21 83  1  0
 22 84  1  0
 22 85  1  0
 23 86  1  0
 23 87  1  0
 24 88  1  0
 24 89  1  0
 25 90  1  0
 25 91  1  0
 26 92  1  0
 26 93  1  0
 27 94  1  0
 27 95  1  0
 28 96  1  0
 28 97  1  0
 29 98  1  0
 29 99  1  0
 30100  1  0
 30101  1  0
 31102  1  0
 31103  1  0
 32104  1  0
 32105  1  0
 33106  1  0
 33107  1  0
 34108  1  0
 34109  1  0
 35110  1  0
 35111  1  0
 36112  1  0
 36113  1  0
 37114  1  0
 37115  1  0
 38116  1  0
 38117  1  0
 39118  1  0
 39119  1  0
 43120  1  0
 44121  1  0
 46122  1  0
 47123  1  0
 50124  1  0
 50125  1  0
 50126  1  0
 52127  1  0
 53128  1  0
 54129  1  0
 56130  1  0
M  END


  Mrv0541 05061310122D          

 56 57  0  0  0  0            999 V2000
   24.2920    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 33 29  2  0  0  0  0
 34 30  2  0  0  0  0
 35 31  2  0  0  0  0
 36 32  2  0  0  0  0
 37 27  1  0  0  0  0
 38 28  1  0  0  0  0
 41 29  1  0  0  0  0
 41 31  1  0  0  0  0
 41 39  2  0  0  0  0
 42 30  1  0  0  0  0
 42 32  1  0  0  0  0
 42 40  2  0  0  0  0
 43 39  1  0  0  0  0
 44 40  1  0  0  0  0
 45 33  1  0  0  0  0
 45 43  2  0  0  0  0
 46 34  1  0  0  0  0
 46 44  2  0  0  0  0
 47 35  1  0  0  0  0
 48 36  1  0  0  0  0
 49 43  1  0  0  0  0
 50 44  1  0  0  0  0
 51 47  2  0  0  0  0
 52 48  2  0  0  0  0
 53  1  1  0  0  0  0
 53 45  1  0  0  0  0
 54  2  1  0  0  0  0
 54 46  1  0  0  0  0
 55 37  1  0  0  0  0
 55 47  1  0  0  0  0
 56 38  1  0  0  0  0
 56 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038065

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(\C=C\C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\C2=CC(O)=C(OC)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C48H74O8/c1-53-45-33-29-41(39-43(45)49)31-35-47(51)55-37-27-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28-38-56-48(52)36-32-42-30-34-46(54-2)44(50)40-42/h29-36,39-40,49-50H,3-28,37-38H2,1-2H3/b35-31+,36-32+

> <INCHI_KEY>
BNCYSRWQCKLMQU-QUTRQNJUSA-N

> <FORMULA>
C48H74O8

> <MOLECULAR_WEIGHT>
779.0964

> <EXACT_MASS>
778.538369344

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
99.63313933631105

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
28-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}octacosyl (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
10.04

> <JCHEM_LOGP>
15.183599550666667

> <ALOGPS_LOGS>
-7.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.123990285019998

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.521930293692037

> <JCHEM_PKA_STRONGEST_BASIC>
-4.583553738042974

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000001

> <JCHEM_REFRACTIVITY>
230.5112

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
28-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}octacosyl (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038065
     RDKit          3D
1,28-Octacosanediol diferulate
130131  0  0  0  0  0  0  0  0999 V2000
  -19.7945    1.4147   -2.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5218    2.0186   -2.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3852    1.6949   -1.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3028    0.7438   -0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1123    0.4733   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9474    1.2067   -0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7223    0.8789    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5733    1.2925   -0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2460    1.2053    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3502    1.7405   -0.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7028    0.6099    1.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2592    0.6291    1.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7164   -0.3697    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1127   -1.7691    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6211   -2.8578    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1732   -2.9766   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2290   -3.2200    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9064   -2.3767    2.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4451   -1.0083    1.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2670   -0.5745    1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940   -0.8442   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664   -0.0639   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077    1.3646   -0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886    2.2208   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    2.0767    0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986    0.8314    1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    0.3864    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170    1.4574    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    1.1621   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2788   -0.2613    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7059   -0.4452   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272   -1.8530    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6612   -1.9235    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2342   -1.0908    1.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6961   -0.8238    1.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0447    0.2150    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5144    0.2134   -1.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1900    1.2073   -2.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5359    0.8765   -2.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6200    0.5058   -1.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5721   -1.0822   -1.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6264   -1.3733   -1.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8006   -1.1007   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6440   -1.8058    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8709   -1.0539    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6568   -1.5106    1.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8330   -0.8581    1.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2626    0.2382    1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4362    0.9192    1.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4408    0.7053    2.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5216    0.7042    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8647    1.8083   -0.7028 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3058    0.0389   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0705    2.1336   -1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2414    2.4137   -2.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2278    3.3777   -3.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9694    0.5643   -3.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0242    1.1624   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5643    2.1890   -2.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1875    0.1703   -0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0562   -0.2742    0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7580    0.3100    1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6917    1.8756   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8527    1.6450    1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9737    0.3666    2.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6717   -0.2752    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2947   -0.1508   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7780   -1.8714    1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2590   -1.7906    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1936   -2.7480   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0034   -3.8421    0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8214   -2.2065   -0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0866   -3.9276   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4955   -4.2841    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2022   -3.5269    0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0908   -2.9339    2.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7437   -2.4249    2.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2788   -0.2402    1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1035   -0.7928    3.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3049   -1.0877    1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517    0.4818    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8547   -0.3584   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8521   -1.8494   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036   -0.5947   -0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987   -0.3398   -1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440    1.7526    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604    1.7143   -1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863    3.3178   -0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290    2.0186   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589    2.9382    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0422    2.3197    1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1718   -0.0239    1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177    1.0704    2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2574    0.1755   -0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9822   -0.5312    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914    2.4407    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    1.6106    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150    1.8278    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454    1.2442   -1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310   -0.3047    1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -1.0315   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716   -0.4239   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2818    0.3822    0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9387   -1.9884    1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435   -2.5694   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9493   -1.7545   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9377   -3.0021    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6917   -0.1321    1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0641   -1.6083    2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0962   -0.5112    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2202   -1.8089    0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1105    0.5818    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5110    1.1959    0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3910    0.5721   -1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4582   -0.7297   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1452    2.2476   -1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5139    1.2789   -3.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9230    1.8842   -3.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4558    0.2709   -3.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1811    0.0337   -0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4252   -2.8058    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2633   -2.3423    2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4740   -1.1941    2.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1104    1.0296    3.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3169    1.3433    1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7280   -0.3900    2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2765    2.0659   -1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7718    0.4327   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2145    2.7597   -1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3753    3.8754   -3.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 48 51  1  0
 51 52  1  0
 51 53  2  0
  6 54  1  0
 54 55  2  0
 55 56  1  0
 55  3  1  0
 53 45  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  4 60  1  0
  5 61  1  0
  7 62  1  0
  8 63  1  0
 12 64  1  0
 12 65  1  0
 13 66  1  0
 13 67  1  0
 14 68  1  0
 14 69  1  0
 15 70  1  0
 15 71  1  0
 16 72  1  0
 16 73  1  0
 17 74  1  0
 17 75  1  0
 18 76  1  0
 18 77  1  0
 19 78  1  0
 19 79  1  0
 20 80  1  0
 20 81  1  0
 21 82  1  0
 21 83  1  0
 22 84  1  0
 22 85  1  0
 23 86  1  0
 23 87  1  0
 24 88  1  0
 24 89  1  0
 25 90  1  0
 25 91  1  0
 26 92  1  0
 26 93  1  0
 27 94  1  0
 27 95  1  0
 28 96  1  0
 28 97  1  0
 29 98  1  0
 29 99  1  0
 30100  1  0
 30101  1  0
 31102  1  0
 31103  1  0
 32104  1  0
 32105  1  0
 33106  1  0
 33107  1  0
 34108  1  0
 34109  1  0
 35110  1  0
 35111  1  0
 36112  1  0
 36113  1  0
 37114  1  0
 37115  1  0
 38116  1  0
 38117  1  0
 39118  1  0
 39119  1  0
 43120  1  0
 44121  1  0
 46122  1  0
 47123  1  0
 50124  1  0
 50125  1  0
 50126  1  0
 52127  1  0
 53128  1  0
 54129  1  0
 56130  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      45.345  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.339   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.673   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.006   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.340   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.674   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.007   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.341   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.675   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      32.008   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.342   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      42.678   6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      40.010   6.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      44.011   6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      38.677   6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      34.676   6.160   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      41.344   8.470   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      41.344   6.930   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      42.678   9.240   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      44.011   8.470   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      37.343   6.160   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      42.678  10.780   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      37.343   4.620   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      45.345   9.240   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -12.003   3.850   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      36.009   6.930   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
CONECT    1   53                                                            
CONECT    2   54                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   37                                                       
CONECT   28   26   38                                                       
CONECT   29   33   41                                                       
CONECT   30   34   42                                                       
CONECT   31   35   41                                                       
CONECT   32   36   42                                                       
CONECT   33   29   45                                                       
CONECT   34   30   46                                                       
CONECT   35   31   47                                                       
CONECT   36   32   48                                                       
CONECT   37   27   55                                                       
CONECT   38   28   56                                                       
CONECT   39   41   43                                                       
CONECT   40   42   44                                                       
CONECT   41   29   31   39                                                  
CONECT   42   30   32   40                                                  
CONECT   43   39   45   49                                                  
CONECT   44   40   46   50                                                  
CONECT   45   33   43   53                                                  
CONECT   46   34   44   54                                                  
CONECT   47   35   51   55                                                  
CONECT   48   36   52   56                                                  
CONECT   49   43                                                            
CONECT   50   44                                                            
CONECT   51   47                                                            
CONECT   52   48                                                            
CONECT   53    1   45                                                       
CONECT   54    2   46                                                       
CONECT   55   37   47                                                       
CONECT   56   38   48                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  114    0
END

COMPND    HMDB0038065
HETATM    1  C1  UNL     1     -19.794   1.415  -2.396  1.00  0.00           C  
HETATM    2  O1  UNL     1     -18.522   2.019  -2.552  1.00  0.00           O  
HETATM    3  C2  UNL     1     -17.385   1.695  -1.852  1.00  0.00           C  
HETATM    4  C3  UNL     1     -17.303   0.744  -0.873  1.00  0.00           C  
HETATM    5  C4  UNL     1     -16.112   0.473  -0.188  1.00  0.00           C  
HETATM    6  C5  UNL     1     -14.947   1.207  -0.525  1.00  0.00           C  
HETATM    7  C6  UNL     1     -13.722   0.879   0.244  1.00  0.00           C  
HETATM    8  C7  UNL     1     -12.573   1.293  -0.157  1.00  0.00           C  
HETATM    9  C8  UNL     1     -11.246   1.205   0.254  1.00  0.00           C  
HETATM   10  O2  UNL     1     -10.350   1.741  -0.512  1.00  0.00           O  
HETATM   11  O3  UNL     1     -10.703   0.610   1.424  1.00  0.00           O  
HETATM   12  C9  UNL     1      -9.259   0.629   1.503  1.00  0.00           C  
HETATM   13  C10 UNL     1      -8.716  -0.370   0.495  1.00  0.00           C  
HETATM   14  C11 UNL     1      -9.113  -1.769   0.949  1.00  0.00           C  
HETATM   15  C12 UNL     1      -8.621  -2.858   0.073  1.00  0.00           C  
HETATM   16  C13 UNL     1      -7.173  -2.977  -0.147  1.00  0.00           C  
HETATM   17  C14 UNL     1      -6.229  -3.220   0.896  1.00  0.00           C  
HETATM   18  C15 UNL     1      -5.906  -2.377   2.030  1.00  0.00           C  
HETATM   19  C16 UNL     1      -5.445  -1.008   1.921  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.267  -0.574   1.183  1.00  0.00           C  
HETATM   21  C18 UNL     1      -4.094  -0.844  -0.279  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.766  -0.064  -0.676  1.00  0.00           C  
HETATM   23  C20 UNL     1      -3.008   1.365  -0.589  1.00  0.00           C  
HETATM   24  C21 UNL     1      -1.789   2.221  -0.457  1.00  0.00           C  
HETATM   25  C22 UNL     1      -1.164   2.077   0.908  1.00  0.00           C  
HETATM   26  C23 UNL     1      -0.599   0.831   1.360  1.00  0.00           C  
HETATM   27  C24 UNL     1       0.595   0.386   0.462  1.00  0.00           C  
HETATM   28  C25 UNL     1       1.617   1.457   0.577  1.00  0.00           C  
HETATM   29  C26 UNL     1       2.857   1.162  -0.189  1.00  0.00           C  
HETATM   30  C27 UNL     1       3.279  -0.261   0.244  1.00  0.00           C  
HETATM   31  C28 UNL     1       4.706  -0.445  -0.155  1.00  0.00           C  
HETATM   32  C29 UNL     1       5.127  -1.853   0.265  1.00  0.00           C  
HETATM   33  C30 UNL     1       6.661  -1.923   0.110  1.00  0.00           C  
HETATM   34  C31 UNL     1       7.234  -1.091   1.216  1.00  0.00           C  
HETATM   35  C32 UNL     1       8.696  -0.824   1.102  1.00  0.00           C  
HETATM   36  C33 UNL     1       9.045   0.215   0.133  1.00  0.00           C  
HETATM   37  C34 UNL     1       8.514   0.213  -1.246  1.00  0.00           C  
HETATM   38  C35 UNL     1       9.190   1.207  -2.143  1.00  0.00           C  
HETATM   39  C36 UNL     1      10.536   0.876  -2.611  1.00  0.00           C  
HETATM   40  O4  UNL     1      11.620   0.506  -1.880  1.00  0.00           O  
HETATM   41  C37 UNL     1      11.572  -1.082  -1.343  1.00  0.00           C  
HETATM   42  O5  UNL     1      10.626  -1.373  -1.789  1.00  0.00           O  
HETATM   43  C38 UNL     1      12.801  -1.101  -0.637  1.00  0.00           C  
HETATM   44  C39 UNL     1      13.644  -1.806   0.026  1.00  0.00           C  
HETATM   45  C40 UNL     1      14.871  -1.054   0.507  1.00  0.00           C  
HETATM   46  C41 UNL     1      15.657  -1.511   1.566  1.00  0.00           C  
HETATM   47  C42 UNL     1      16.833  -0.858   1.846  1.00  0.00           C  
HETATM   48  C43 UNL     1      17.263   0.238   1.118  1.00  0.00           C  
HETATM   49  O6  UNL     1      18.436   0.919   1.363  1.00  0.00           O  
HETATM   50  C44 UNL     1      19.441   0.705   2.277  1.00  0.00           C  
HETATM   51  C45 UNL     1      16.522   0.704   0.095  1.00  0.00           C  
HETATM   52  O7  UNL     1      16.865   1.808  -0.703  1.00  0.00           O  
HETATM   53  C46 UNL     1      15.306   0.039  -0.214  1.00  0.00           C  
HETATM   54  C47 UNL     1     -15.071   2.134  -1.491  1.00  0.00           C  
HETATM   55  C48 UNL     1     -16.241   2.414  -2.179  1.00  0.00           C  
HETATM   56  O8  UNL     1     -16.228   3.378  -3.155  1.00  0.00           O  
HETATM   57  H1  UNL     1     -19.969   0.564  -3.089  1.00  0.00           H  
HETATM   58  H2  UNL     1     -20.024   1.162  -1.325  1.00  0.00           H  
HETATM   59  H3  UNL     1     -20.564   2.189  -2.681  1.00  0.00           H  
HETATM   60  H4  UNL     1     -18.187   0.170  -0.658  1.00  0.00           H  
HETATM   61  H5  UNL     1     -16.056  -0.274   0.559  1.00  0.00           H  
HETATM   62  H6  UNL     1     -13.758   0.310   1.176  1.00  0.00           H  
HETATM   63  H7  UNL     1     -12.692   1.876  -1.132  1.00  0.00           H  
HETATM   64  H8  UNL     1      -8.853   1.645   1.339  1.00  0.00           H  
HETATM   65  H9  UNL     1      -8.974   0.367   2.541  1.00  0.00           H  
HETATM   66  H10 UNL     1      -7.672  -0.275   0.348  1.00  0.00           H  
HETATM   67  H11 UNL     1      -9.295  -0.151  -0.455  1.00  0.00           H  
HETATM   68  H12 UNL     1      -8.778  -1.871   1.974  1.00  0.00           H  
HETATM   69  H13 UNL     1     -10.259  -1.791   0.895  1.00  0.00           H  
HETATM   70  H14 UNL     1      -9.194  -2.748  -0.903  1.00  0.00           H  
HETATM   71  H15 UNL     1      -9.003  -3.842   0.465  1.00  0.00           H  
HETATM   72  H16 UNL     1      -6.821  -2.206  -0.931  1.00  0.00           H  
HETATM   73  H17 UNL     1      -7.087  -3.928  -0.849  1.00  0.00           H  
HETATM   74  H18 UNL     1      -6.495  -4.284   1.329  1.00  0.00           H  
HETATM   75  H19 UNL     1      -5.202  -3.527   0.441  1.00  0.00           H  
HETATM   76  H20 UNL     1      -5.091  -2.934   2.694  1.00  0.00           H  
HETATM   77  H21 UNL     1      -6.744  -2.425   2.793  1.00  0.00           H  
HETATM   78  H22 UNL     1      -6.279  -0.240   1.912  1.00  0.00           H  
HETATM   79  H23 UNL     1      -5.103  -0.793   3.044  1.00  0.00           H  
HETATM   80  H24 UNL     1      -3.305  -1.088   1.629  1.00  0.00           H  
HETATM   81  H25 UNL     1      -4.052   0.482   1.410  1.00  0.00           H  
HETATM   82  H26 UNL     1      -4.855  -0.358  -0.891  1.00  0.00           H  
HETATM   83  H27 UNL     1      -3.852  -1.849  -0.582  1.00  0.00           H  
HETATM   84  H28 UNL     1      -2.004  -0.595  -0.206  1.00  0.00           H  
HETATM   85  H29 UNL     1      -2.699  -0.340  -1.790  1.00  0.00           H  
HETATM   86  H30 UNL     1      -3.744   1.753   0.161  1.00  0.00           H  
HETATM   87  H31 UNL     1      -3.460   1.714  -1.613  1.00  0.00           H  
HETATM   88  H32 UNL     1      -2.086   3.318  -0.527  1.00  0.00           H  
HETATM   89  H33 UNL     1      -1.129   2.019  -1.297  1.00  0.00           H  
HETATM   90  H34 UNL     1      -0.459   2.938   1.112  1.00  0.00           H  
HETATM   91  H35 UNL     1      -2.042   2.320   1.610  1.00  0.00           H  
HETATM   92  H36 UNL     1      -1.172  -0.024   1.642  1.00  0.00           H  
HETATM   93  H37 UNL     1      -0.018   1.070   2.342  1.00  0.00           H  
HETATM   94  H38 UNL     1       0.257   0.175  -0.555  1.00  0.00           H  
HETATM   95  H39 UNL     1       0.982  -0.531   0.917  1.00  0.00           H  
HETATM   96  H40 UNL     1       1.191   2.441   0.242  1.00  0.00           H  
HETATM   97  H41 UNL     1       1.872   1.611   1.656  1.00  0.00           H  
HETATM   98  H42 UNL     1       3.715   1.828   0.129  1.00  0.00           H  
HETATM   99  H43 UNL     1       2.745   1.244  -1.280  1.00  0.00           H  
HETATM  100  H44 UNL     1       3.231  -0.305   1.324  1.00  0.00           H  
HETATM  101  H45 UNL     1       2.656  -1.031  -0.299  1.00  0.00           H  
HETATM  102  H46 UNL     1       4.872  -0.424  -1.281  1.00  0.00           H  
HETATM  103  H47 UNL     1       5.282   0.382   0.228  1.00  0.00           H  
HETATM  104  H48 UNL     1       4.939  -1.988   1.326  1.00  0.00           H  
HETATM  105  H49 UNL     1       4.643  -2.569  -0.397  1.00  0.00           H  
HETATM  106  H50 UNL     1       6.949  -1.754  -0.892  1.00  0.00           H  
HETATM  107  H51 UNL     1       6.938  -3.002   0.368  1.00  0.00           H  
HETATM  108  H52 UNL     1       6.692  -0.132   1.318  1.00  0.00           H  
HETATM  109  H53 UNL     1       7.064  -1.608   2.218  1.00  0.00           H  
HETATM  110  H54 UNL     1       9.096  -0.511   2.130  1.00  0.00           H  
HETATM  111  H55 UNL     1       9.220  -1.809   0.900  1.00  0.00           H  
HETATM  112  H56 UNL     1      10.110   0.582   0.257  1.00  0.00           H  
HETATM  113  H57 UNL     1       8.511   1.196   0.586  1.00  0.00           H  
HETATM  114  H58 UNL     1       7.391   0.572  -1.184  1.00  0.00           H  
HETATM  115  H59 UNL     1       8.458  -0.730  -1.774  1.00  0.00           H  
HETATM  116  H60 UNL     1       9.145   2.248  -1.645  1.00  0.00           H  
HETATM  117  H61 UNL     1       8.514   1.279  -3.066  1.00  0.00           H  
HETATM  118  H62 UNL     1      10.923   1.884  -3.095  1.00  0.00           H  
HETATM  119  H63 UNL     1      10.456   0.271  -3.600  1.00  0.00           H  
HETATM  120  H64 UNL     1      13.181   0.034  -0.435  1.00  0.00           H  
HETATM  121  H65 UNL     1      13.425  -2.806   0.146  1.00  0.00           H  
HETATM  122  H66 UNL     1      15.263  -2.342   2.104  1.00  0.00           H  
HETATM  123  H67 UNL     1      17.474  -1.194   2.675  1.00  0.00           H  
HETATM  124  H68 UNL     1      19.110   1.030   3.280  1.00  0.00           H  
HETATM  125  H69 UNL     1      20.317   1.343   1.971  1.00  0.00           H  
HETATM  126  H70 UNL     1      19.728  -0.390   2.264  1.00  0.00           H  
HETATM  127  H71 UNL     1      16.277   2.066  -1.475  1.00  0.00           H  
HETATM  128  H72 UNL     1      14.772   0.433  -1.034  1.00  0.00           H  
HETATM  129  H73 UNL     1     -14.215   2.760  -1.777  1.00  0.00           H  
HETATM  130  H74 UNL     1     -15.375   3.875  -3.371  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3
CONECT    3    4    4   55
CONECT    4    5   60
CONECT    5    6    6   61
CONECT    6    7   54
CONECT    7    8    8   62
CONECT    8    9   63
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   64   65
CONECT   13   14   66   67
CONECT   14   15   68   69
CONECT   15   16   70   71
CONECT   16   17   72   73
CONECT   17   18   74   75
CONECT   18   19   76   77
CONECT   19   20   78   79
CONECT   20   21   80   81
CONECT   21   22   82   83
CONECT   22   23   84   85
CONECT   23   24   86   87
CONECT   24   25   88   89
CONECT   25   26   90   91
CONECT   26   27   92   93
CONECT   27   28   94   95
CONECT   28   29   96   97
CONECT   29   30   98   99
CONECT   30   31  100  101
CONECT   31   32  102  103
CONECT   32   33  104  105
CONECT   33   34  106  107
CONECT   34   35  108  109
CONECT   35   36  110  111
CONECT   36   37  112  113
CONECT   37   38  114  115
CONECT   38   39  116  117
CONECT   39   40  118  119
CONECT   40   41
CONECT   41   42   42   43
CONECT   43   44   44  120
CONECT   44   45  121
CONECT   45   46   46   53
CONECT   46   47  122
CONECT   47   48   48  123
CONECT   48   49   51
CONECT   49   50
CONECT   50  124  125  126
CONECT   51   52   53   53
CONECT   52  127
CONECT   53  128
CONECT   54   55   55  129
CONECT   55   56
CONECT   56  130
END

HMDB0038065
     RDKit          3D
1,28-Octacosanediol diferulate
130131  0  0  0  0  0  0  0  0999 V2000
  -19.7945    1.4147   -2.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5218    2.0186   -2.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3852    1.6949   -1.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3028    0.7438   -0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1123    0.4733   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9474    1.2067   -0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7223    0.8789    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5733    1.2925   -0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2460    1.2053    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3502    1.7405   -0.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7028    0.6099    1.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2592    0.6291    1.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7164   -0.3697    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1127   -1.7691    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6211   -2.8578    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1732   -2.9766   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2290   -3.2200    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9064   -2.3767    2.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4451   -1.0083    1.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2670   -0.5745    1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940   -0.8442   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664   -0.0639   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077    1.3646   -0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886    2.2208   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    2.0767    0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986    0.8314    1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    0.3864    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170    1.4574    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    1.1621   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2788   -0.2613    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7059   -0.4452   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272   -1.8530    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6612   -1.9235    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2342   -1.0908    1.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6961   -0.8238    1.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0447    0.2150    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5144    0.2134   -1.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1900    1.2073   -2.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5359    0.8765   -2.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6200    0.5058   -1.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5721   -1.0822   -1.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6264   -1.3733   -1.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8006   -1.1007   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6440   -1.8058    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8709   -1.0539    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6568   -1.5106    1.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8330   -0.8581    1.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2626    0.2382    1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4362    0.9192    1.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4408    0.7053    2.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5216    0.7042    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8647    1.8083   -0.7028 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3058    0.0389   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0705    2.1336   -1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2414    2.4137   -2.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2278    3.3777   -3.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9694    0.5643   -3.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0242    1.1624   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5643    2.1890   -2.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1875    0.1703   -0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0562   -0.2742    0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7580    0.3100    1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6917    1.8756   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8527    1.6450    1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9737    0.3666    2.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6717   -0.2752    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2947   -0.1508   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7780   -1.8714    1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2590   -1.7906    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1936   -2.7480   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0034   -3.8421    0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8214   -2.2065   -0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0866   -3.9276   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4955   -4.2841    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2022   -3.5269    0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0908   -2.9339    2.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7437   -2.4249    2.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2788   -0.2402    1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1035   -0.7928    3.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3049   -1.0877    1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517    0.4818    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8547   -0.3584   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8521   -1.8494   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036   -0.5947   -0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987   -0.3398   -1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440    1.7526    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604    1.7143   -1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863    3.3178   -0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290    2.0186   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589    2.9382    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0422    2.3197    1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1718   -0.0239    1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177    1.0704    2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2574    0.1755   -0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9822   -0.5312    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914    2.4407    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    1.6106    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150    1.8278    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454    1.2442   -1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310   -0.3047    1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -1.0315   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716   -0.4239   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2818    0.3822    0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9387   -1.9884    1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435   -2.5694   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9493   -1.7545   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9377   -3.0021    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6917   -0.1321    1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0641   -1.6083    2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0962   -0.5112    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2202   -1.8089    0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1105    0.5818    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5110    1.1959    0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3910    0.5721   -1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4582   -0.7297   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1452    2.2476   -1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5139    1.2789   -3.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9230    1.8842   -3.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4558    0.2709   -3.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1811    0.0337   -0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4252   -2.8058    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2633   -2.3423    2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4740   -1.1941    2.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1104    1.0296    3.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3169    1.3433    1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7280   -0.3900    2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2765    2.0659   -1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7718    0.4327   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2145    2.7597   -1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3753    3.8754   -3.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 48 51  1  0
 51 52  1  0
 51 53  2  0
  6 54  1  0
 54 55  2  0
 55 56  1  0
 55  3  1  0
 53 45  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  4 60  1  0
  5 61  1  0
  7 62  1  0
  8 63  1  0
 12 64  1  0
 12 65  1  0
 13 66  1  0
 13 67  1  0
 14 68  1  0
 14 69  1  0
 15 70  1  0
 15 71  1  0
 16 72  1  0
 16 73  1  0
 17 74  1  0
 17 75  1  0
 18 76  1  0
 18 77  1  0
 19 78  1  0
 19 79  1  0
 20 80  1  0
 20 81  1  0
 21 82  1  0
 21 83  1  0
 22 84  1  0
 22 85  1  0
 23 86  1  0
 23 87  1  0
 24 88  1  0
 24 89  1  0
 25 90  1  0
 25 91  1  0
 26 92  1  0
 26 93  1  0
 27 94  1  0
 27 95  1  0
 28 96  1  0
 28 97  1  0
 29 98  1  0
 29 99  1  0
 30100  1  0
 30101  1  0
 31102  1  0
 31103  1  0
 32104  1  0
 32105  1  0
 33106  1  0
 33107  1  0
 34108  1  0
 34109  1  0
 35110  1  0
 35111  1  0
 36112  1  0
 36113  1  0
 37114  1  0
 37115  1  0
 38116  1  0
 38117  1  0
 39118  1  0
 39119  1  0
 43120  1  0
 44121  1  0
 46122  1  0
 47123  1  0
 50124  1  0
 50125  1  0
 50126  1  0
 52127  1  0
 53128  1  0
 54129  1  0
 56130  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,28-Octacosanediol diferulic acid	Generator
28-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}octacosyl (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid	HMDB

Chemical Formula

C₄₈H₇₄O₈

Average Molecular Weight

779.0964

Monoisotopic Molecular Weight

778.538369344

IUPAC Name

28-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}octacosyl (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

Traditional Name

28-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}octacosyl (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C(\C=C\C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\C2=CC(O)=C(OC)C=C2)C=C1

InChI Identifier

InChI=1S/C48H74O8/c1-53-45-33-29-41(39-43(45)49)31-35-47(51)55-37-27-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28-38-56-48(52)36-32-42-30-34-46(54-2)44(50)40-42/h29-36,39-40,49-50H,3-28,37-38H2,1-2H3/b35-31+,36-32+

InChI Key

BNCYSRWQCKLMQU-QUTRQNJUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Coumaric acid or derivatives
Fatty alcohol ester
Cinnamic acid ester
Methoxyphenol
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Alkyl aryl ether
Fatty acid ester
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Dicarboxylic acid or derivatives
Benzenoid
Monocyclic benzene moiety
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Ether
Carboxylic acid derivative
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038065)

Membrane (HMDB: HMDB0038065)
Cell membrane (HMDB: HMDB0038065)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038065)

Source

Exogenous

Food

Food (HMDB: HMDB0038065)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Oat (FooDB: FOOD00022)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Plant (HMDB: HMDB0038065)
Poaceae (HMDB: HMDB0038065)

Not Available

Nutrient (HMDB: HMDB0038065)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.8e-05 g/L	ALOGPS
logP	10.04	ALOGPS
logP	15.18	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	9.52	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.52 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	230.51 m³·mol⁻¹	ChemAxon
Polarizability	99.63 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	278.053	30932474
DeepCCS	[M-H]-	275.695	30932474
DeepCCS	[M-2H]-	308.678	30932474
DeepCCS	[M+Na]+	285.181	30932474
AllCCS	[M+H]+	272.7	32859911
AllCCS	[M+H-H2O]+	272.3	32859911
AllCCS	[M+NH4]+	273.0	32859911
AllCCS	[M+Na]+	273.1	32859911
AllCCS	[M-H]-	292.5	32859911
AllCCS	[M+Na-2H]-	299.6	32859911
AllCCS	[M+HCOO]-	307.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,28-Octacosanediol diferulate	COC1=C(O)C=C(\C=C\C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\C2=CC(O)=C(OC)C=C2)C=C1	8485.3	Standard polar	33892256
1,28-Octacosanediol diferulate	COC1=C(O)C=C(\C=C\C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\C2=CC(O)=C(OC)C=C2)C=C1	5688.7	Standard non polar	33892256
1,28-Octacosanediol diferulate	COC1=C(O)C=C(\C=C\C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\C2=CC(O)=C(OC)C=C2)C=C1	6345.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,28-Octacosanediol diferulate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004j-1964020000-99d64a3e9fd089e5dcec	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,28-Octacosanediol diferulate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,28-Octacosanediol diferulate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,28-Octacosanediol diferulate 10V, Positive-QTOF	splash10-004i-0400021900-1649e9f04a9c5b7672a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,28-Octacosanediol diferulate 20V, Positive-QTOF	splash10-004i-0914242200-c956faf72cc1d538b551	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,28-Octacosanediol diferulate 40V, Positive-QTOF	splash10-0adj-0658970000-c5c5de616c5c12246593	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,28-Octacosanediol diferulate 10V, Negative-QTOF	splash10-004i-0900011800-dda11a0ce022d2b293b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,28-Octacosanediol diferulate 20V, Negative-QTOF	splash10-004l-0900000100-4892e8f92dba416b909b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,28-Octacosanediol diferulate 40V, Negative-QTOF	splash10-004l-0900000000-bdf7b6c48d281b6807f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,28-Octacosanediol diferulate 10V, Positive-QTOF	splash10-004i-0700010900-2aac359625e0fa36e82e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,28-Octacosanediol diferulate 20V, Positive-QTOF	splash10-0fc0-0910174600-58200ba3776fe8dcb921	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,28-Octacosanediol diferulate 40V, Positive-QTOF	splash10-01tj-0902621000-b2cf987696853e271ad9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,28-Octacosanediol diferulate 10V, Negative-QTOF	splash10-004j-0900001800-960ddf11406fc338c88e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,28-Octacosanediol diferulate 20V, Negative-QTOF	splash10-001j-0900001100-db2d409e7d4bd323f4b1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,28-Octacosanediol diferulate 40V, Negative-QTOF	splash10-000t-0900000000-3186314bba8af047ccf6	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017277

KNApSAcK ID

Not Available

Chemspider ID

30777228

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752291

PDB ID

Not Available

ChEBI ID

176317

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1,28-Octacosanediol diferulate (HMDB0038065)

MOL for HMDB0038065 (1,28-Octacosanediol diferulate)

3D MOL for HMDB0038065 (1,28-Octacosanediol diferulate)

3D SDF for HMDB0038065 (1,28-Octacosanediol diferulate)

3D-SDF for HMDB0038065 (1,28-Octacosanediol diferulate)

PDB for HMDB0038065 (1,28-Octacosanediol diferulate)

3D PDB for HMDB0038065 (1,28-Octacosanediol diferulate)

SMILES for HMDB0038065 (1,28-Octacosanediol diferulate)

INCHI for HMDB0038065 (1,28-Octacosanediol diferulate)

Structure for HMDB0038065 (1,28-Octacosanediol diferulate)

3D Structure for HMDB0038065 (1,28-Octacosanediol diferulate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra